3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid

C13H12N2O5 — CID 2736219

IUPAC3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
SMILESCOc1cc(OC)nc(Oc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C13H12N2O5/c1-18-10-7-11(19-2)15-13(14-10)20-9-5-3-4-8(6-9)12(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyOOPDBWHZCPMFHO-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.98
Rot. Bonds5

About 3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid

3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid (PubChem CID 2736219) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
PubChem CID2736219
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
SMILESCOc1cc(OC)nc(Oc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C13H12N2O5/c1-18-10-7-11(19-2)15-13(14-10)20-9-5-3-4-8(6-9)12(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyOOPDBWHZCPMFHO-UHFFFAOYSA-N
XLogP1.98
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid?
The IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid (CID 2736219) is 3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid.
What is the SMILES notation for 3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid?
The canonical SMILES for 3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid is COc1cc(OC)nc(Oc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid?
The InChIKey is OOPDBWHZCPMFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-18-10-7-11(19-2)15-13(14-10)20-9-5-3-4-8(6-9)12(16)17/h3-7H,1-2H3,(H,16,17).
What are the key properties of 3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid?
3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid is sourced from PubChem (CID 2736219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).